3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid

C15H19BrN2O2 — CID 114901203

IUPAC3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)8-12(7-14(19)20)18-13-6-11(16)5-4-10(13)9-17/h4-6,12,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyBYUQTQWMXSBAFX-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.01
Rot. Bonds5

About 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid

3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid (PubChem CID 114901203) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
PubChem CID114901203
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CC(CC(=O)O)Nc1cc(Br)ccc1C#N
InChIInChI=1S/C15H19BrN2O2/c1-15(2,3)8-12(7-14(19)20)18-13-6-11(16)5-4-10(13)9-17/h4-6,12,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyBYUQTQWMXSBAFX-UHFFFAOYSA-N
XLogP4.01
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 113496799
3-(5-bromo-2-carbamoylanilino)-5,5-dimethylhexanoic acid
CID 114901204
4-bromo-2-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 114901948
3-(3-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid
CID 114880360
2-(5-bromo-2-cyanoanilino)-N-pentan-3-ylpropanamide
CID 107798095
2-amino-3-(5-bromo-2-cyanoanilino)propanoic acid
CID 107799360
3-(5-bromo-2-cyanoanilino)propanoic acid
CID 114900871
(2R)-2-[(5-bromo-2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107799852
2-(5-bromo-2-cyanoanilino)hexanoic acid
CID 114900891
N-(5-bromo-2-cyanophenyl)propanamide
CID 104880130
2-(5-bromo-2-cyanoanilino)-N-pentan-2-ylpropanamide
CID 107798096
4-bromo-2-(heptan-3-ylamino)benzonitrile
CID 114002466

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
The IUPAC name of 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid (CID 114901203) is 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
The canonical SMILES for 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid is CC(C)(C)CC(CC(=O)O)Nc1cc(Br)ccc1C#N.
What is the InChIKey of 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
The InChIKey is BYUQTQWMXSBAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-15(2,3)8-12(7-14(19)20)18-13-6-11(16)5-4-10(13)9-17/h4-6,12,18H,7-8H2,1-3H3,(H,19,20).
What are the key properties of 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid?
3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid has a molecular weight of 339.23 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-cyanoanilino)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 114901203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).